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add fix wall/table

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This commit is contained in:
Axel Kohlmeyer
2023-02-22 18:46:31 -05:00
parent 36ec4a098b
commit b12facbd54
5 changed files with 552 additions and 20 deletions
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33
src/fix_wall.cpp
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@ -52,21 +52,20 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), nwall
fldflag = 0;
int pbcflag = 0;
for (int i = 0; i < 6; i++) xstr[i] = estr[i] = sstr[i] = lstr[i] = tstr[i] = nullptr;
for (int i = 0; i < 6; i++) xstr[i] = estr[i] = sstr[i] = lstr[i] = fstr[i] = kstr[i] = nullptr;
int iarg = 3;
tabfile = nullptr;
if (utils::strmatch(style, "^wall/table")) {
if (iarg + 1 > narg) error->all(FLERR, "Missing argument for fix {} command", style);
tabfile = arg[iarg];
++iarg;
}
if (utils::strmatch(style, "^wall/table")) iarg = 5;
while (iarg < narg) {
int wantargs = 5;
if (utils::strmatch(style, "^wall/lepton")) wantargs = 4;
if (utils::strmatch(style, "^wall/morse")) wantargs = 6;
if ((strcmp(arg[iarg], "xlo") == 0) || (strcmp(arg[iarg], "xhi") == 0) ||
(strcmp(arg[iarg], "ylo") == 0) || (strcmp(arg[iarg], "yhi") == 0) ||
(strcmp(arg[iarg], "zlo") == 0) || (strcmp(arg[iarg], "zhi") == 0)) {
if (iarg + 4 > narg) error->all(FLERR, "Missing argument for fix {} command", style);
if (iarg + wantargs > narg) error->all(FLERR, "Missing argument for fix {} command", style);
int newwall;
if (strcmp(arg[iarg], "xlo") == 0) {
@ -108,13 +107,10 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), nwall
if (utils::strmatch(style, "^wall/lepton")) {
lstr[nwall] = utils::strdup(arg[iarg + 2]);
cutoff[nwall] = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
nwall++;
iarg += 4;
} else if (utils::strmatch(style, "^wall/table")) {
tstr[nwall] = utils::strdup(arg[iarg + 2]);
cutoff[nwall] = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
nwall++;
iarg += 4;
fstr[nwall] = utils::strdup(arg[iarg + 2]);
kstr[nwall] = utils::strdup(arg[iarg + 3]);
cutoff[nwall] = utils::numeric(FLERR, arg[iarg + 4], false, lmp);
} else {
if (iarg + 5 > narg) error->all(FLERR, "Missing argument for fix {} command", style);
@ -134,7 +130,9 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), nwall
alpha[nwall] = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
astyle[nwall] = CONSTANT;
}
// adjust so we can share the regular code path
++iarg;
--wantargs;
}
if (utils::strmatch(arg[iarg + 3], "^v_")) {
@ -145,9 +143,9 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), nwall
sstyle[nwall] = CONSTANT;
}
cutoff[nwall] = utils::numeric(FLERR, arg[iarg + 4], false, lmp);
nwall++;
iarg += 5;
}
nwall++;
iarg += wantargs;
} else if (strcmp(arg[iarg], "units") == 0) {
if (iarg + 2 > narg) error->all(FLERR, "Illegal fix {} command", style);
if (strcmp(arg[iarg + 1], "box") == 0)
@ -248,7 +246,8 @@ FixWall::~FixWall()
delete[] estr[m];
delete[] sstr[m];
delete[] lstr[m];
delete[] tstr[m];
delete[] fstr[m];
delete[] kstr[m];
}
}